%nprocshared=12
%mem=23GB
#p cphf=(maxinv=12000,conver=7) nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman

Fac complex

2 6
 Fe                 0.05774700    0.89421300    0.23480600
 N                  0.33480500   -1.21136300    0.09310700
 C                 -0.69483900   -2.07925300    0.21448200
 C                  1.57887400   -1.67340000   -0.11914000
 C                 -0.51561100   -3.44880200    0.10829500
 H                 -1.67003100   -1.64376800    0.39595700
 C                  1.82844200   -3.04053900   -0.25727400
 C                  0.77128100   -3.93770200   -0.14262800
 H                 -1.36564000   -4.11414700    0.21289700
 H                  2.84118200   -3.38331700   -0.44434300
 H                  0.94574000   -5.00458800   -0.24463600
 N                  0.16369200    3.01975300    0.13511200
 C                  0.11362100    3.56091200   -1.09883900
 C                  0.33051800    3.81984700    1.20994300
 C                  0.27355400    4.93182900   -1.29533300
 C                  0.47908700    5.19333500    1.08876200
 H                  0.35119000    3.33270600    2.17703300
 C                  0.46164000    5.75828500   -0.18971500
 H                  0.24627500    5.33441800   -2.30250800
 H                  0.61530500    5.80050700    1.97701600
 H                  0.59196500    6.82806100   -0.32220600
 N                  0.96818900    0.87235800    2.19308200
 C                  0.28402000    0.55782800    3.30789400
 C                  2.29610100    1.10721400    2.24963000
 C                  0.91045500    0.47473000    4.54608800
 H                 -0.77822200    0.37140300    3.18564200
 C                  2.98795600    1.03320900    3.45447100
 C                  2.28462100    0.71725000    4.61784000
 H                  0.33385200    0.21967000    5.42852100
 H                  4.05767200    1.21434000    3.47170800
 H                  2.80586800    0.65156300    5.56806800
 N                  2.28856800    0.74873900   -0.16795400
 N                  0.16994600    1.22158700   -1.99681300
 C                  2.94582500    1.48033500    0.94384000
 H                  2.82279000    2.55278300    0.77012500
 H                  4.02022100    1.26906500    0.96669600
 C                  2.71236300   -0.68334000   -0.16219100
 H                  3.33494200   -0.88380200   -1.03941800
 H                  3.34486100   -0.86248000    0.71215300
 C                 -0.20924500    2.63961100   -2.24303700
 H                  0.25781200    2.99662700   -3.16598600
 H                 -1.29252800    2.68474200   -2.39790700
 C                  1.53518300    0.90546100   -2.49149700
 H                  1.60340800   -0.17659100   -2.62248400
 H                  1.70708100    1.37192700   -3.46795900
 C                  2.56072400    1.38785000   -1.48350200
 H                  3.57474800    1.14723600   -1.82231200
 H                  2.50219400    2.46960600   -1.35325700
 C                 -0.87047700    0.32122500   -2.53979000
 H                 -1.17216700    0.61590400   -3.55016300
 H                 -0.47376100   -0.69713300   -2.58407400
 C                 -2.07141800    0.31101900   -1.59668400
 O                 -3.18207700   -0.04365000   -1.97210200
 O                 -1.79262300    0.67125700   -0.36363300

 C H O N
6-31+g(d)
 ******
Fe     0 
S   1   1.00
      6.4220000              1.0000000        
S   1   1.00
      1.8260000              1.0000000        
S   1   1.00
      0.7135000              1.0000000        
S   1   1.00
      0.1021000              1.0000000        
S   1   1.00
      0.0363000              1.0000000        
P   1   1.00
     19.4800000              1.0000000        
P   1   1.00
      2.3890000              1.0000000        
P   1   1.00
      0.7795000              1.0000000        
P   1   1.00
      0.0740000              1.0000000        
P   1   1.00
      0.0220000              1.0000000        
D   3   1.00
     37.0800000              0.0329000        
     10.1000000              0.1787418        
      3.2200000              0.4487657        
D   1   1.00
      0.9628000              1.0000000        
D   1   1.00
      0.2262000              1.0000000        
F   1   1.00
      2.4620000              1.0000000  
 *****

FE     0
FE-ECP     2     10
d-ul potential
  3
1    392.6149787            -10.0000000        
2     71.1756979            -63.2667518        
2     17.7320281            -10.9613338        
s-ul potential
  5
0    126.0571895              3.0000000        
1    138.1264251             18.1729137        
2     54.2098858            339.1231164        
2      9.2837966            317.1068012        
2      8.6289082           -207.3421649        
p-ul potential
  5
0     83.1759490              5.0000000        
1    106.0559938              5.9535930        
2     42.8284937            294.2665527        
2      8.7701805            154.4244635        
2      8.0397818            -95.3164249  



